3-[(5Z)-5-[[(2E,5R)-4-(2-carboxyethyl)-2-[[(3R,4R)-5-hydroxy-4-methyl-3-(1-sulfanylethyl)pyrrolidin-2-yl]methylidene]-3-methyl-1,6-diazabicyclo[3.1.0]hex-3-en-5-yl]methylidene]-2-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-3-methyl-1,2-dihydropyrrol-4-yl]propanoic acid

C33H45N5O6S — CID 155488170

IUPAC3-[(5Z)-5-[[(2E,5R)-4-(2-carboxyethyl)-2-[[(3R,4R)-5-hydroxy-4-methyl-3-(1-sulfanylethyl)pyrrolidin-2-yl]methylidene]-3-methyl-1,6-diazabicyclo[3.1.0]hex-3-en-5-yl]methylidene]-2-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-3-methyl-1,2-dihydropyrrol-4-yl]propanoic acid
SMILESC=CC1=C(C)[C@@H](CC2N/C(=C\[C@@]34NN3/C(=C/C3NC(O)[C@H](C)[C@H]3C(C)S)C(C)=C4CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O
InChIInChI=1S/C33H45N5O6S/c1-7-20-15(2)24(35-32(20)44)12-23-16(3)21(8-10-28(39)40)26(34-23)14-33-22(9-11-29(41)42)17(4)27(38(33)37-33)13-25-30(19(6)45)18(5)31(43)36-25/h7,13-14,18-19,23-25,30-31,34,36-37,43,45H,1,8-12H2,2-6H3,(H,35,44)(H,39,40)(H,41,42)/b26-14-,27-13+/t18-,19?,23?,24-,25?,30+,31?,33-,38?/m1/s1
InChIKeyYREOFPBCLBOQPT-RDVAYLLLSA-N
MW639.82 g/mol
LogP2.87
Rot. Bonds12

About 3-[(5Z)-5-[[(2E,5R)-4-(2-carboxyethyl)-2-[[(3R,4R)-5-hydroxy-4-methyl-3-(1-sulfanylethyl)pyrrolidin-2-yl]methylidene]-3-methyl-1,6-diazabicyclo[3.1.0]hex-3-en-5-yl]methylidene]-2-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-3-methyl-1,2-dihydropyrrol-4-yl]propanoic acid

3-[(5Z)-5-[[(2E,5R)-4-(2-carboxyethyl)-2-[[(3R,4R)-5-hydroxy-4-methyl-3-(1-sulfanylethyl)pyrrolidin-2-yl]methylidene]-3-methyl-1,6-diazabicyclo[3.1.0]hex-3-en-5-yl]methylidene]-2-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-3-methyl-1,2-dihydropyrrol-4-yl]propanoic acid (PubChem CID 155488170) has the molecular formula C33H45N5O6S and a molecular weight of 639.82 g/mol. Its IUPAC name is 3-[(5Z)-5-[[(2E,5R)-4-(2-carboxyethyl)-2-[[(3R,4R)-5-hydroxy-4-methyl-3-(1-sulfanylethyl)pyrrolidin-2-yl]methylidene]-3-methyl-1,6-diazabicyclo[3.1.0]hex-3-en-5-yl]methylidene]-2-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-3-methyl-1,2-dihydropyrrol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[(5Z)-5-[[(2E,5R)-4-(2-carboxyethyl)-2-[[(3R,4R)-5-hydroxy-4-methyl-3-(1-sulfanylethyl)pyrrolidin-2-yl]methylidene]-3-methyl-1,6-diazabicyclo[3.1.0]hex-3-en-5-yl]methylidene]-2-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-3-methyl-1,2-dihydropyrrol-4-yl]propanoic acid
PubChem CID155488170
Molecular FormulaC33H45N5O6S
Molecular Weight639.82 g/mol
Exact Mass639.31
IUPAC Name3-[(5Z)-5-[[(2E,5R)-4-(2-carboxyethyl)-2-[[(3R,4R)-5-hydroxy-4-methyl-3-(1-sulfanylethyl)pyrrolidin-2-yl]methylidene]-3-methyl-1,6-diazabicyclo[3.1.0]hex-3-en-5-yl]methylidene]-2-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-3-methyl-1,2-dihydropyrrol-4-yl]propanoic acid
SMILESC=CC1=C(C)[C@@H](CC2N/C(=C\[C@@]34NN3/C(=C/C3NC(O)[C@H](C)[C@H]3C(C)S)C(C)=C4CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O
InChIInChI=1S/C33H45N5O6S/c1-7-20-15(2)24(35-32(20)44)12-23-16(3)21(8-10-28(39)40)26(34-23)14-33-22(9-11-29(41)42)17(4)27(38(33)37-33)13-25-30(19(6)45)18(5)31(43)36-25/h7,13-14,18-19,23-25,30-31,34,36-37,43,45H,1,8-12H2,2-6H3,(H,35,44)(H,39,40)(H,41,42)/b26-14-,27-13+/t18-,19?,23?,24-,25?,30+,31?,33-,38?/m1/s1
InChIKeyYREOFPBCLBOQPT-RDVAYLLLSA-N
XLogP2.87
TPSA172.94 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.82
LogP ≤ 52.87
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 3-[(5Z)-5-[[(2E,5R)-4-(2-carboxyethyl)-2-[[(3R,4R)-5-hydroxy-4-methyl-3-(1-sulfanylethyl)pyrrolidin-2-yl]methylidene]-3-methyl-1,6-diazabicyclo[3.1.0]hex-3-en-5-yl]methylidene]-2-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-3-methyl-1,2-dihydropyrrol-4-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(5Z)-5-[[(2E,5R)-4-(2-carboxyethyl)-2-[[(3R,4R)-5-hydroxy-4-methyl-3-(1-sulfanylethyl)pyrrolidin-2-yl]methylidene]-3-methyl-1,6-diazabicyclo[3.1.0]hex-3-en-5-yl]methylidene]-2-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-3-methyl-1,2-dihydropyrrol-4-yl]propanoic acid?
The IUPAC name of 3-[(5Z)-5-[[(2E,5R)-4-(2-carboxyethyl)-2-[[(3R,4R)-5-hydroxy-4-methyl-3-(1-sulfanylethyl)pyrrolidin-2-yl]methylidene]-3-methyl-1,6-diazabicyclo[3.1.0]hex-3-en-5-yl]methylidene]-2-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-3-methyl-1,2-dihydropyrrol-4-yl]propanoic acid (CID 155488170) is 3-[(5Z)-5-[[(2E,5R)-4-(2-carboxyethyl)-2-[[(3R,4R)-5-hydroxy-4-methyl-3-(1-sulfanylethyl)pyrrolidin-2-yl]methylidene]-3-methyl-1,6-diazabicyclo[3.1.0]hex-3-en-5-yl]methylidene]-2-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-3-methyl-1,2-dihydropyrrol-4-yl]propanoic acid.
What is the SMILES notation for 3-[(5Z)-5-[[(2E,5R)-4-(2-carboxyethyl)-2-[[(3R,4R)-5-hydroxy-4-methyl-3-(1-sulfanylethyl)pyrrolidin-2-yl]methylidene]-3-methyl-1,6-diazabicyclo[3.1.0]hex-3-en-5-yl]methylidene]-2-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-3-methyl-1,2-dihydropyrrol-4-yl]propanoic acid?
The canonical SMILES for 3-[(5Z)-5-[[(2E,5R)-4-(2-carboxyethyl)-2-[[(3R,4R)-5-hydroxy-4-methyl-3-(1-sulfanylethyl)pyrrolidin-2-yl]methylidene]-3-methyl-1,6-diazabicyclo[3.1.0]hex-3-en-5-yl]methylidene]-2-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-3-methyl-1,2-dihydropyrrol-4-yl]propanoic acid is C=CC1=C(C)[C@@H](CC2N/C(=C\[C@@]34NN3/C(=C/C3NC(O)[C@H](C)[C@H]3C(C)S)C(C)=C4CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O.
What is the InChIKey of 3-[(5Z)-5-[[(2E,5R)-4-(2-carboxyethyl)-2-[[(3R,4R)-5-hydroxy-4-methyl-3-(1-sulfanylethyl)pyrrolidin-2-yl]methylidene]-3-methyl-1,6-diazabicyclo[3.1.0]hex-3-en-5-yl]methylidene]-2-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-3-methyl-1,2-dihydropyrrol-4-yl]propanoic acid?
The InChIKey is YREOFPBCLBOQPT-RDVAYLLLSA-N. The full InChI is InChI=1S/C33H45N5O6S/c1-7-20-15(2)24(35-32(20)44)12-23-16(3)21(8-10-28(39)40)26(34-23)14-33-22(9-11-29(41)42)17(4)27(38(33)37-33)13-25-30(19(6)45)18(5)31(43)36-25/h7,13-14,18-19,23-25,30-31,34,36-37,43,45H,1,8-12H2,2-6H3,(H,35,44)(H,39,40)(H,41,42)/b26-14-,27-13+/t18-,19?,23?,24-,25?,30+,31?,33-,38?/m1/s1.
What are the key properties of 3-[(5Z)-5-[[(2E,5R)-4-(2-carboxyethyl)-2-[[(3R,4R)-5-hydroxy-4-methyl-3-(1-sulfanylethyl)pyrrolidin-2-yl]methylidene]-3-methyl-1,6-diazabicyclo[3.1.0]hex-3-en-5-yl]methylidene]-2-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-3-methyl-1,2-dihydropyrrol-4-yl]propanoic acid?
3-[(5Z)-5-[[(2E,5R)-4-(2-carboxyethyl)-2-[[(3R,4R)-5-hydroxy-4-methyl-3-(1-sulfanylethyl)pyrrolidin-2-yl]methylidene]-3-methyl-1,6-diazabicyclo[3.1.0]hex-3-en-5-yl]methylidene]-2-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-3-methyl-1,2-dihydropyrrol-4-yl]propanoic acid has a molecular weight of 639.82 g/mol, XLogP of 2.87, 12 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5Z)-5-[[(2E,5R)-4-(2-carboxyethyl)-2-[[(3R,4R)-5-hydroxy-4-methyl-3-(1-sulfanylethyl)pyrrolidin-2-yl]methylidene]-3-methyl-1,6-diazabicyclo[3.1.0]hex-3-en-5-yl]methylidene]-2-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-3-methyl-1,2-dihydropyrrol-4-yl]propanoic acid is sourced from PubChem (CID 155488170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).